(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid

C21H20N2O2 — CID 124500696

IUPAC(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3cc4ccccc4cc3nc12
InChIInChI=1S/C21H20N2O2/c1-19(2)20(3)8-9-21(19,18(24)25)17-16(20)22-14-10-12-6-4-5-7-13(12)11-15(14)23-17/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)/t20-,21+/m1/s1
InChIKeyRCDMZQUGLGNBCM-RTWAWAEBSA-N
MW332.40 g/mol
LogP4.20
Rot. Bonds1

About (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid

(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid (PubChem CID 124500696) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
PubChem CID124500696
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3cc4ccccc4cc3nc12
InChIInChI=1S/C21H20N2O2/c1-19(2)20(3)8-9-21(19,18(24)25)17-16(20)22-14-10-12-6-4-5-7-13(12)11-15(14)23-17/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)/t20-,21+/m1/s1
InChIKeyRCDMZQUGLGNBCM-RTWAWAEBSA-N
XLogP4.20
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
The IUPAC name of (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid (CID 124500696) is (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid.
What is the SMILES notation for (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
The canonical SMILES for (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid is CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)c1nc3cc4ccccc4cc3nc12.
What is the InChIKey of (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
The InChIKey is RCDMZQUGLGNBCM-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-19(2)20(3)8-9-21(19,18(24)25)17-16(20)22-14-10-12-6-4-5-7-13(12)11-15(14)23-17/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)/t20-,21+/m1/s1.
What are the key properties of (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid?
(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid is sourced from PubChem (CID 124500696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).